ethyl 2-iodo-5-methylbenzoate

• ChemBase ID: 79296
• Molecular Formular: C10H11IO2
• Molecular Mass: 290.09761
• Monoisotopic Mass: 289.98037759
• SMILES: O=C(c1c(ccc(c1)C)I)OCC
• Canonical SMILES: CCOC(=O)c1cc(C)ccc1I
• InChI: InChI=1S/C10H11IO2/c1-3-13-10(12)8-6-7(2)4-5-9(8)11/h4-6H,3H2,1-2H3
• InChIKey: SVWOPCVCIDLBEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-iodo-5-methylbenzoate
• IUPAC Traditional name: ethyl 2-iodo-5-methylbenzoate
• Synonyms: Ethyl 2-iodo-5-methylbenzoate

Database IDs

• MDL Number: MFCD09998719
• PubChem SID: 162044059
• PubChem CID: 44118833

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.7758965
• LogD (pH = 7.4): 3.7758965
• Log P: 3.7758965
• Molar Refractivity: 61.2356 cm^3
• Polarizability: 23.525164 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant